(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C15H16N8OS — CID 110385408

IUPAC(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1nn2c(C3CC3)nnc2s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H16N8OS/c24-13(12-20-23-11(10-2-3-10)18-19-15(23)25-12)21-6-8-22(9-7-21)14-16-4-1-5-17-14/h1,4-5,10H,2-3,6-9H2
InChIKeyJZVVTUZNRSNELC-UHFFFAOYSA-N
MW356.42 g/mol
LogP0.82
Rot. Bonds3

About (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 110385408) has the molecular formula C15H16N8OS and a molecular weight of 356.42 g/mol. Its IUPAC name is (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID110385408
Molecular FormulaC15H16N8OS
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1nn2c(C3CC3)nnc2s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H16N8OS/c24-13(12-20-23-11(10-2-3-10)18-19-15(23)25-12)21-6-8-22(9-7-21)14-16-4-1-5-17-14/h1,4-5,10H,2-3,6-9H2
InChIKeyJZVVTUZNRSNELC-UHFFFAOYSA-N
XLogP0.82
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 22677757
pyridazin-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110855018
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
(2-cyclopropyl-4-methylpyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74235155
(3-bromo-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 107517750
N-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]cyclopropanecarboxamide
CID 17493933
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
2-(cyclopropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671657
2-[(1R)-cyclopent-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39965110
3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385380

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 110385408) is (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1nn2c(C3CC3)nnc2s1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is JZVVTUZNRSNELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8OS/c24-13(12-20-23-11(10-2-3-10)18-19-15(23)25-12)21-6-8-22(9-7-21)14-16-4-1-5-17-14/h1,4-5,10H,2-3,6-9H2.
What are the key properties of (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 356.42 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 110385408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).